(4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H24N2O7 — CID 177229387

IUPAC(4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)c1cc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)C4=C(O)C2=C3O)on1
InChIInChI=1S/C25H24N2O7/c1-9(2)14-8-17(34-27-14)12-3-4-15(28)20-13(12)6-10-5-11-7-16(29)21(25(26)33)24(32)19(11)22(30)18(10)23(20)31/h3-4,8-11,28,30-32H,5-7H2,1-2H3,(H2,26,33)/t10-,11+/m1/s1
InChIKeyVOQNEBJRAJNYQB-MNOVXSKESA-N
MW464.47 g/mol
LogP3.71
Rot. Bonds3

About (4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229387) has the molecular formula C25H24N2O7 and a molecular weight of 464.47 g/mol. Its IUPAC name is (4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID177229387
Molecular FormulaC25H24N2O7
Molecular Weight464.47 g/mol
Exact Mass464.16
IUPAC Name(4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)c1cc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)C4=C(O)C2=C3O)on1
InChIInChI=1S/C25H24N2O7/c1-9(2)14-8-17(34-27-14)12-3-4-15(28)20-13(12)6-10-5-11-7-16(29)21(25(26)33)24(32)19(11)22(30)18(10)23(20)31/h3-4,8-11,28,30-32H,5-7H2,1-2H3,(H2,26,33)/t10-,11+/m1/s1
InChIKeyVOQNEBJRAJNYQB-MNOVXSKESA-N
XLogP3.71
TPSA167.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide
CID 177229096
4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229652
(4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide
CID 177229724
(4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229475
(4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229732
1,10,11,12-tetrahydroxy-4-morpholin-4-yl-3-oxo-7-(4-propan-2-yltriazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229171
1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949837
(4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229758
(4aS,5aR,12aR)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54689979
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647867
(12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229100
(4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118952002

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229387) is (4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)c1cc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)C4=C(O)C2=C3O)on1.
What is the InChIKey of (4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is VOQNEBJRAJNYQB-MNOVXSKESA-N. The full InChI is InChI=1S/C25H24N2O7/c1-9(2)14-8-17(34-27-14)12-3-4-15(28)20-13(12)6-10-5-11-7-16(29)21(25(26)33)24(32)19(11)22(30)18(10)23(20)31/h3-4,8-11,28,30-32H,5-7H2,1-2H3,(H2,26,33)/t10-,11+/m1/s1.
What are the key properties of (4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 3.71, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).